3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 728730
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H23N3O3/c1-24-20(9-10-23-24)22(27)25-11-3-4-18(14-25)21(26)17-6-5-16-13-19(28-2)8-7-15(16)12-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
• InChIKey: QQKWVDYCCSFQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.315947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4341471
• LogD (pH = 7.4): 2.434162
• Log P: 2.4341621
• 摩尔折射率: 118.6691 cm^3
• 极化性: 41.722538 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3